2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide

C17H19N5O4 — CID 3384406

IUPAC2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(N)=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C17H19N5O4/c1-26-8-7-20-11-19-15-14(20)16(24)22(10-13(18)23)17(25)21(15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,18,23)
InChIKeyZEYGTSDTEJGBCZ-UHFFFAOYSA-N
MW357.37 g/mol
LogP-0.46
Rot. Bonds7

About 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide (PubChem CID 3384406) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide
PubChem CID3384406
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(N)=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C17H19N5O4/c1-26-8-7-20-11-19-15-14(20)16(24)22(10-13(18)23)17(25)21(15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,18,23)
InChIKeyZEYGTSDTEJGBCZ-UHFFFAOYSA-N
XLogP-0.46
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide
CID 55486309
(2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
CID 3451694
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 24667191
3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione
CID 3994428
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2-fluorophenyl)acetamide
CID 3933075
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 38036264
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 3365441
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide
CID 55510124
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4040421
[2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
CID 42974382
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 24512792
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 4014759

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide (CID 3384406) is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide is COCCn1cnc2c1c(=O)n(CC(N)=O)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide?
The InChIKey is ZEYGTSDTEJGBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-26-8-7-20-11-19-15-14(20)16(24)22(10-13(18)23)17(25)21(15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,18,23).
What are the key properties of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide?
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide has a molecular weight of 357.37 g/mol, XLogP of -0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide is sourced from PubChem (CID 3384406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).